[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate

C11H10BrN3S2 — CID 2824855

IUPAC[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H10BrN3S2/c12-8-3-1-7(2-4-8)10-15-9(5-16-10)6-17-11(13)14/h1-5H,6H2,(H3,13,14)
InChIKeyIKDNHUTZYLYCPK-UHFFFAOYSA-N
MW328.26 g/mol
LogP3.70
Rot. Bonds3

About [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate

[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate (PubChem CID 2824855) has the molecular formula C11H10BrN3S2 and a molecular weight of 328.26 g/mol. Its IUPAC name is [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate
PubChem CID2824855
Molecular FormulaC11H10BrN3S2
Molecular Weight328.26 g/mol
Exact Mass326.95
IUPAC Name[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H10BrN3S2/c12-8-3-1-7(2-4-8)10-15-9(5-16-10)6-17-11(13)14/h1-5H,6H2,(H3,13,14)
InChIKeyIKDNHUTZYLYCPK-UHFFFAOYSA-N
XLogP3.70
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 560765
4-(2-Bromophenyl)-1,3-thiazol-2-amine
CID 661954
4-(3-Bromophenyl)-1,3-thiazol-2-amine
CID 723330
4-(4-Bromophenyl)-1,3-thiazol-2-amine
CID 620683
2-(4-Phenyl-1,3-thiazol-2-yl)ethanethioamide
CID 724012
4-(4-Bromophenyl)-1,3-thiazol-2-amine hydrobromide
CID 2787880
2-(3-Bromophenyl)-4-phenyl-1,3-thiazole
CID 71456084
4-(4-Bromophenyl)-2-thiazoleacetonitrile
CID 2790620
2-{[4-(4-Bromophenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-ol
CID 1482076
2-(4-Bromo-2-methylphenyl)-4-phenyl-1,3-thiazole
CID 71450756
Cyclopentanone [4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazone
CID 834544
4-(4-Phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18536933

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate?
The IUPAC name of [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate (CID 2824855) is [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate.
What is the SMILES notation for [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate?
The canonical SMILES for [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1csc(-c2ccc(Br)cc2)n1.
What is the InChIKey of [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate?
The InChIKey is IKDNHUTZYLYCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3S2/c12-8-3-1-7(2-4-8)10-15-9(5-16-10)6-17-11(13)14/h1-5H,6H2,(H3,13,14).
What are the key properties of [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate?
[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate has a molecular weight of 328.26 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate is sourced from PubChem (CID 2824855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).